ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate

C17H19BrO6 — CID 979397

IUPACethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(O[C@@H](C)C(=O)OCC)cc12
InChIInChI=1S/C17H19BrO6/c1-5-21-16(19)10(4)24-14-7-11-13(8-12(14)18)23-9(3)15(11)17(20)22-6-2/h7-8,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyFSZHIOMSPVQYSJ-JTQLQIEISA-N
MW399.24 g/mol
LogP4.01
Rot. Bonds6

About ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate

ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 979397) has the molecular formula C17H19BrO6 and a molecular weight of 399.24 g/mol. Its IUPAC name is ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID979397
Molecular FormulaC17H19BrO6
Molecular Weight399.24 g/mol
Exact Mass398.04
IUPAC Nameethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(O[C@@H](C)C(=O)OCC)cc12
InChIInChI=1S/C17H19BrO6/c1-5-21-16(19)10(4)24-14-7-11-13(8-12(14)18)23-9(3)15(11)17(20)22-6-2/h7-8,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyFSZHIOMSPVQYSJ-JTQLQIEISA-N
XLogP4.01
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979399
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate
CID 126592595
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-propan-2-yloxy-1-benzofuran-2-yl]methoxy]-2-methyl-6-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 53392178
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979519

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate (CID 979397) is ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(O[C@@H](C)C(=O)OCC)cc12.
What is the InChIKey of ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is FSZHIOMSPVQYSJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19BrO6/c1-5-21-16(19)10(4)24-14-7-11-13(8-12(14)18)23-9(3)15(11)17(20)22-6-2/h7-8,10H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 399.24 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).